3IMG
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.8 Ang resolution in a ternary complex with fragment compounds 5-methoxyindole and 1-benzofuran-2-carboxylic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-10-30 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9788 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.480, 71.220, 81.800 |
| Unit cell angles | 90.00, 99.40, 90.00 |
Refinement procedure
| Resolution | 38.490 - 1.800 |
| R-factor | 0.16978 |
| Rwork | 0.168 |
| R-free | 0.20909 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3cov |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.401 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.910 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.061 | 0.529 |
| Number of reflections | 50816 | |
| <I/σ(I)> | 16.6 | 2.76 |
| Completeness [%] | 99.7 | 99.4 |
| Redundancy | 4.1 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 11-14% w/v PEG3000, 100-150 mM lithium sulfate, 100 mM imidazole, pH 8.0, 2-4% v/v ethanol, 10% v/v glycerol and 20 mM magnesium chloride., VAPOR DIFFUSION, HANGING DROP, temperature 293K |
